CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101454_p0_t0 (1530)

Formula C₂₁H₃₀N₂O

MW 326.48

InChIKey KQVCYNWOQKXISA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.1559

PSA 23.55

MR 106.903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.48531

PM7_Total_Energy_ev -3652.28344

PM7_Electronic_Energy_ev -31466.38975

PM7_Dipole_Debye 3.85185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 357.86

PM7_COSMO_Volue_cubic_ang 424.78

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.138099850029994

OPENEYE_Name 1-(1-cyclooctyl-4-piperidyl)indolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2C3CCN(CC3)C4CCCCCCC4

Canonical_SMILES O=C1Cc2c(N1[C@@H]1CCN(CC1)C1CCCCCCC1)cccc2

InChI 1/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2

InChI_3D 1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2

AuxInfo 1/0/N:9,10,11,12,13,1,2,3,14,15,4,16,17,18,19,8,5,20,21,6,7,23,22,24/E:(2,3)(4,5)(9,10)(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;s9;s9;s10;s11;s12;s13;;;s16;s17;s14s15;s16s17;s6s7s21;s18s19s20;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;9.031,4.7462,0;8.5602,3.8542,0;8.7356,5.7068,0;7.6011,3.554,0;7.8451,6.1726,0;6.7105,4.0198,0;6.886,5.8724,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;6.4216,4.9771,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;9.4545,5.012,0;9.3976,4.4061,0;9.0479,3.7438,0;8.5804,3.3546,0;8.8456,6.1945,0;9.2352,5.7259,0;7.8689,3.1317,0;7.2626,3.186,0;7.5773,6.5949,0;8.1836,6.5406,0;6.5996,3.5322,0;6.2108,4.0024,0;6.3978,5.9804,0;6.8646,6.3719,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.054,5.316,0;2.7393,3.0499,0;

Duplicates CHEMBL101454_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t0.sdf

Formula	C₂₁H₃₀N₂O
MW	326.48
InChIKey	KQVCYNWOQKXISA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.1559
PSA	23.55
MR	106.903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.48531
PM7_Total_Energy_ev	-3652.28344
PM7_Electronic_Energy_ev	-31466.38975
PM7_Dipole_Debye	3.85185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	357.86
PM7_COSMO_Volue_cubic_ang	424.78
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.138099850029994
OPENEYE_Name	1-(1-cyclooctyl-4-piperidyl)indolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2C3CCN(CC3)C4CCCCCCC4
Canonical_SMILES	O=C1Cc2c(N1[C@@H]1CCN(CC1)C1CCCCCCC1)cccc2
InChI	1/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2
InChI_3D	1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2
AuxInfo	1/0/N:9,10,11,12,13,1,2,3,14,15,4,16,17,18,19,8,5,20,21,6,7,23,22,24/E:(2,3)(4,5)(9,10)(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;s9;s9;s10;s11;s12;s13;;;s16;s17;s14s15;s16s17;s6s7s21;s18s19s20;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;9.031,4.7462,0;8.5602,3.8542,0;8.7356,5.7068,0;7.6011,3.554,0;7.8451,6.1726,0;6.7105,4.0198,0;6.886,5.8724,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;6.4216,4.9771,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;9.4545,5.012,0;9.3976,4.4061,0;9.0479,3.7438,0;8.5804,3.3546,0;8.8456,6.1945,0;9.2352,5.7259,0;7.8689,3.1317,0;7.2626,3.186,0;7.5773,6.5949,0;8.1836,6.5406,0;6.5996,3.5322,0;6.2108,4.0024,0;6.3978,5.9804,0;6.8646,6.3719,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.054,5.316,0;2.7393,3.0499,0;
Duplicates	CHEMBL101454_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t0.sdf